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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-496.939625
Energy at 298.15K
HF Energy	-496.939625
Nuclear repulsion energy	45.277819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3209	3080	4.56	89.83	0.12	0.22
2	A'	1453	1395	7.71	4.41	0.60	0.75
3	A'	832	798	37.13	6.50	0.30	0.47
4	A'	294	283	119.85	0.48	0.75	0.86
5	A"	3361	3227	0.08	46.98	0.75	0.86
6	A"	1024	983	0.96	5.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.119	0.000
Cl2	-0.000	-0.586	0.000
H3	0.000	1.625	0.953
H4	0.000	1.625	-0.953

	C1	Cl2	H3	H4
C1		1.7057	1.0792	1.0792
Cl2	1.7057		2.4082	2.4082
H3	1.0792	2.4082		1.9066
H4	1.0792	2.4082	1.9066

All results from a given calculation for CH₂Cl (chloromethyl radical)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3209	3080	4.58	89.88	0.12	0.22
2	A₁	1454	1395	7.70
3	A₁	832	799	37.07
4	B₁	296	284	119.79
5	B₂	3361	3226	0.09
6	B₂	1024	983	0.96

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.953	-1.626
H4	-0.953	-1.626

	C1	Cl2	H3	H4
C1		1.7054	1.0792	1.0792
Cl2	1.7054		2.4084	2.4084
H3	1.0792	2.4084		1.9061
H4	1.0792	2.4084	1.9061

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.951		Br2	C1	H4	117.951
H3	C1	H4	124.099

Number	Element	Mulliken
1	C	-0.533
2	Cl	0.022
3	H	0.256
4	H	0.256

	x	y	z	Total
	0.000	1.225	0.000	1.225
CHELPG
AIM
ESP

<r²>	32.107
(<r²>)^1/2	5.666

All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

All results from a given calculation for CH₂Cl (chloromethyl radical)